REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qop_1_A DATA FIRST_RESID 6 DATA SEQUENCE KQEAQETRQH ILDVALRLFS QQGVSSTSLG EIAKAAGVTR GAIYWHFKDK DATA SEQUENCE SDLFSEIWEL SESNIGELEL EYQAKFPGDP LSVLREILIH VLESTVTEER DATA SEQUENCE RRLLMEIIFH KCEFVGEMAV VQQAQRNLCL ESYDRIEQTL KHCIEAKMLP DATA SEQUENCE ADLMTRRAAI IMRGYISGLM ENWLFAPQSF DLKKEARDYV AILLEMYLLC DATA SEQUENCE PTLRNPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.613 176.600 0.021 0.000 0.988 6 K CA 0.000 56.294 56.287 0.011 0.000 0.838 6 K CB 0.000 32.501 32.500 0.002 0.000 1.064 7 Q N -0.075 119.735 119.800 0.015 0.000 2.378 7 Q HA -0.006 4.333 4.340 -0.001 0.000 0.229 7 Q C 0.711 176.721 176.000 0.017 0.000 0.882 7 Q CA 0.821 56.634 55.803 0.017 0.000 0.936 7 Q CB 0.862 29.606 28.738 0.010 0.000 1.092 7 Q HN 0.698 nan 8.270 nan 0.000 0.535 8 E N 1.134 121.341 120.200 0.011 0.000 2.435 8 E HA 0.089 4.438 4.350 -0.001 0.000 0.195 8 E C 1.468 178.082 176.600 0.023 0.000 1.029 8 E CA 0.822 57.226 56.400 0.007 0.000 0.865 8 E CB -0.018 29.678 29.700 -0.006 0.000 0.833 8 E HN 0.314 nan 8.360 nan 0.000 0.510 9 A N 1.331 124.178 122.820 0.046 0.000 1.929 9 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 9 A C 2.074 179.736 177.584 0.129 0.000 1.176 9 A CA 1.224 53.325 52.037 0.106 0.000 0.628 9 A CB -0.220 18.843 19.000 0.106 0.000 0.816 9 A HN 0.142 nan 8.150 nan 0.000 0.444 10 Q N -0.766 119.084 119.800 0.084 0.000 2.245 10 Q HA -0.029 4.310 4.340 -0.001 0.000 0.201 10 Q C 1.854 177.862 176.000 0.014 0.000 0.955 10 Q CA 1.308 57.142 55.803 0.052 0.000 0.870 10 Q CB -0.082 28.687 28.738 0.051 0.000 0.945 10 Q HN 0.761 nan 8.270 nan 0.000 0.461 11 E N -0.317 119.892 120.200 0.014 0.000 2.072 11 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 11 E C 1.699 178.301 176.600 0.003 0.000 0.985 11 E CA 1.789 58.191 56.400 0.003 0.000 0.801 11 E CB 0.026 29.721 29.700 -0.009 0.000 0.750 11 E HN 0.492 nan 8.360 nan 0.000 0.452 12 T N -1.878 112.674 114.554 -0.003 0.000 3.023 12 T HA -0.027 4.322 4.350 -0.001 0.000 0.266 12 T C 1.913 176.590 174.700 -0.039 0.000 1.093 12 T CA 0.702 62.811 62.100 0.015 0.000 1.129 12 T CB -0.161 68.724 68.868 0.029 0.000 0.899 12 T HN 0.065 nan 8.240 nan 0.000 0.491 13 R N 1.658 122.055 120.500 -0.172 0.000 2.081 13 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 13 R C 2.709 179.004 176.300 -0.007 0.000 1.131 13 R CA 1.993 57.912 56.100 -0.300 0.000 0.960 13 R CB -0.256 29.863 30.300 -0.302 0.000 0.856 13 R HN 0.745 nan 8.270 nan 0.000 0.436 14 Q N -1.493 118.326 119.800 0.032 0.000 2.311 14 Q HA -0.162 4.177 4.340 -0.001 0.000 0.203 14 Q C 1.852 177.898 176.000 0.077 0.000 0.954 14 Q CA 1.465 57.308 55.803 0.066 0.000 0.885 14 Q CB -0.404 28.364 28.738 0.050 0.000 0.963 14 Q HN 0.503 nan 8.270 nan 0.000 0.471 15 H N 0.541 119.601 119.070 -0.016 0.000 2.462 15 H HA -0.023 4.532 4.556 -0.001 0.000 0.292 15 H C 1.495 176.809 175.328 -0.023 0.000 1.049 15 H CA 1.102 57.137 56.048 -0.021 0.000 1.334 15 H CB 0.430 30.179 29.762 -0.022 0.000 1.404 15 H HN 0.303 nan 8.280 nan 0.000 0.544 16 I N 1.072 121.628 120.570 -0.023 0.000 2.252 16 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 16 I C 2.620 178.658 176.117 -0.133 0.000 1.102 16 I CA 0.763 62.027 61.300 -0.061 0.000 1.385 16 I CB -1.071 37.012 38.000 0.139 0.000 1.064 16 I HN 0.285 nan 8.210 nan 0.000 0.414 17 L N 0.328 121.516 121.223 -0.059 0.000 2.131 17 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 17 L C 2.183 178.980 176.870 -0.122 0.000 1.092 17 L CA 1.183 55.965 54.840 -0.095 0.000 0.759 17 L CB -0.582 41.470 42.059 -0.011 0.000 0.903 17 L HN 0.223 nan 8.230 nan 0.000 0.435 18 D N -0.508 119.817 120.400 -0.126 0.000 2.137 18 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 18 D C 2.372 178.553 176.300 -0.199 0.000 0.970 18 D CA 1.006 54.926 54.000 -0.134 0.000 0.837 18 D CB 0.029 40.775 40.800 -0.091 0.000 0.981 18 D HN 0.105 nan 8.370 nan 0.000 0.475 19 V N 1.485 121.217 119.914 -0.303 0.000 2.379 19 V HA -0.155 3.964 4.120 -0.001 0.000 0.245 19 V C 2.503 178.402 176.094 -0.326 0.000 1.044 19 V CA 1.592 63.700 62.300 -0.319 0.000 1.036 19 V CB -0.553 31.033 31.823 -0.396 0.000 0.664 19 V HN 0.140 nan 8.190 nan 0.000 0.453 20 A N -0.246 122.355 122.820 -0.364 0.000 1.858 20 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 20 A C 2.140 179.406 177.584 -0.530 0.000 1.190 20 A CA 2.045 53.723 52.037 -0.598 0.000 0.617 20 A CB -0.655 18.087 19.000 -0.429 0.000 0.827 20 A HN 0.435 nan 8.150 nan 0.000 0.443 21 L N -0.570 120.549 121.223 -0.173 0.000 2.191 21 L HA -0.095 4.244 4.340 -0.001 0.000 0.212 21 L C 2.475 179.323 176.870 -0.036 0.000 1.103 21 L CA 1.831 56.669 54.840 -0.004 0.000 0.769 21 L CB -0.383 41.654 42.059 -0.037 0.000 0.908 21 L HN 0.423 nan 8.230 nan 0.000 0.438 22 R N -1.138 119.290 120.500 -0.120 0.000 2.062 22 R HA -0.049 4.290 4.340 -0.001 0.000 0.226 22 R C 2.210 178.447 176.300 -0.104 0.000 1.125 22 R CA 1.271 57.314 56.100 -0.094 0.000 0.966 22 R CB -0.176 30.057 30.300 -0.112 0.000 0.861 22 R HN 0.353 nan 8.270 nan 0.000 0.433 23 L N -0.414 120.680 121.223 -0.215 0.000 2.156 23 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 23 L C 1.779 178.584 176.870 -0.108 0.000 1.095 23 L CA 0.946 55.658 54.840 -0.213 0.000 0.770 23 L CB -0.172 41.688 42.059 -0.331 0.000 0.914 23 L HN 0.219 nan 8.230 nan 0.000 0.439 24 F N -0.554 119.383 119.950 -0.022 0.000 2.604 24 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 24 F C 2.607 178.409 175.800 0.003 0.000 1.131 24 F CA 0.605 58.599 58.000 -0.011 0.000 1.457 24 F CB -0.083 38.925 39.000 0.013 0.000 1.095 24 F HN 0.211 nan 8.300 nan 0.000 0.574 25 S N -0.795 114.998 115.700 0.155 0.000 2.441 25 S HA -0.071 4.399 4.470 -0.001 0.000 0.224 25 S C 1.641 176.276 174.600 0.059 0.000 1.043 25 S CA 0.136 58.399 58.200 0.104 0.000 0.948 25 S CB -0.172 63.074 63.200 0.076 0.000 0.810 25 S HN 0.269 nan 8.310 nan 0.000 0.504 26 Q N 1.654 121.474 119.800 0.033 0.000 2.062 26 Q HA 0.047 4.386 4.340 -0.001 0.000 0.196 26 Q C 2.036 178.047 176.000 0.019 0.000 0.967 26 Q CA 1.653 57.462 55.803 0.010 0.000 0.832 26 Q CB -0.104 28.628 28.738 -0.010 0.000 0.899 26 Q HN 0.937 nan 8.270 nan 0.000 0.442 27 Q N -1.651 118.172 119.800 0.038 0.000 2.149 27 Q HA 0.403 4.742 4.340 -0.001 0.000 0.221 27 Q C 0.326 176.368 176.000 0.070 0.000 0.807 27 Q CA 0.017 55.845 55.803 0.042 0.000 1.000 27 Q CB 1.157 29.912 28.738 0.028 0.000 1.157 27 Q HN 0.142 nan 8.270 nan 0.000 0.487 28 G N 0.480 109.343 108.800 0.105 0.000 2.725 28 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.220 28 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.220 28 G C 0.209 175.205 174.900 0.158 0.000 1.357 28 G CA -0.267 44.891 45.100 0.096 0.000 0.866 28 G HN 0.227 nan 8.290 nan 0.000 0.548 29 V N 0.550 120.433 119.914 -0.052 0.000 3.263 29 V HA 0.061 4.180 4.120 -0.001 0.000 0.248 29 V C 2.902 178.915 176.094 -0.134 0.000 1.145 29 V CA 2.174 64.323 62.300 -0.251 0.000 1.107 29 V CB 0.136 31.512 31.823 -0.745 0.000 0.797 29 V HN 1.446 nan 8.190 nan 0.000 0.467 30 S N 1.880 117.520 115.700 -0.100 0.000 2.382 30 S HA -0.142 4.327 4.470 -0.001 0.000 0.228 30 S C 1.731 176.323 174.600 -0.013 0.000 1.027 30 S CA 1.492 59.652 58.200 -0.066 0.000 0.991 30 S CB -0.484 62.684 63.200 -0.053 0.000 0.823 30 S HN 0.692 nan 8.310 nan 0.000 0.469 31 S N 0.283 115.994 115.700 0.018 0.000 2.574 31 S HA 0.362 4.831 4.470 -0.001 0.000 0.242 31 S C -0.166 174.470 174.600 0.060 0.000 0.982 31 S CA -0.638 57.582 58.200 0.033 0.000 0.977 31 S CB 0.003 63.218 63.200 0.026 0.000 0.814 31 S HN 0.346 nan 8.310 nan 0.000 0.464 32 T N 2.527 117.142 114.554 0.102 0.000 2.930 32 T HA 0.528 4.877 4.350 -0.001 0.000 0.313 32 T C -0.004 174.800 174.700 0.174 0.000 1.019 32 T CA -0.615 61.571 62.100 0.144 0.000 1.004 32 T CB 1.393 70.394 68.868 0.222 0.000 0.987 32 T HN 0.446 nan 8.240 nan 0.000 0.456 33 S N 2.464 118.228 115.700 0.107 0.000 2.681 33 S HA 0.493 4.962 4.470 -0.001 0.000 0.270 33 S C 1.238 175.892 174.600 0.091 0.000 1.209 33 S CA -0.843 57.422 58.200 0.108 0.000 0.988 33 S CB 0.515 63.775 63.200 0.100 0.000 1.006 33 S HN 0.352 nan 8.310 nan 0.000 0.558 34 L N 1.087 122.360 121.223 0.084 0.000 2.275 34 L HA 0.146 4.485 4.340 -0.001 0.000 0.215 34 L C 2.639 179.537 176.870 0.047 0.000 1.119 34 L CA 1.693 56.531 54.840 -0.003 0.000 0.790 34 L CB -1.093 40.836 42.059 -0.217 0.000 0.919 34 L HN 0.995 nan 8.230 nan 0.000 0.443 35 G N -1.153 107.719 108.800 0.120 0.000 2.421 35 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 35 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 35 G C 1.516 176.449 174.900 0.056 0.000 1.143 35 G CA 0.286 45.455 45.100 0.115 0.000 0.784 35 G HN 0.426 nan 8.290 nan 0.000 0.541 36 E N -0.001 120.217 120.200 0.030 0.000 2.152 36 E HA -0.018 4.331 4.350 -0.001 0.000 0.192 36 E C 2.349 178.920 176.600 -0.049 0.000 0.983 36 E CA 0.266 56.663 56.400 -0.005 0.000 0.818 36 E CB 0.024 29.720 29.700 -0.007 0.000 0.758 36 E HN 0.355 nan 8.360 nan 0.000 0.467 37 I N 0.945 121.471 120.570 -0.074 0.000 2.500 37 I HA -0.113 4.056 4.170 -0.001 0.000 0.252 37 I C 2.418 178.500 176.117 -0.059 0.000 1.142 37 I CA 0.631 61.855 61.300 -0.126 0.000 1.451 37 I CB -1.345 36.546 38.000 -0.183 0.000 1.093 37 I HN -0.016 nan 8.210 nan 0.000 0.430 38 A N 1.535 124.354 122.820 -0.003 0.000 1.841 38 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 38 A C 1.775 179.379 177.584 0.033 0.000 1.199 38 A CA 1.257 53.318 52.037 0.041 0.000 0.621 38 A CB -0.535 18.514 19.000 0.082 0.000 0.835 38 A HN 0.300 nan 8.150 nan 0.000 0.445 39 K N 0.015 120.430 120.400 0.026 0.000 3.006 39 K HA 0.417 4.736 4.320 -0.001 0.000 0.262 39 K C 0.224 176.825 176.600 0.002 0.000 1.289 39 K CA 0.430 56.729 56.287 0.020 0.000 1.245 39 K CB -0.051 32.462 32.500 0.022 0.000 1.614 39 K HN 0.474 nan 8.250 nan 0.000 0.322 40 A N -0.450 122.365 122.820 -0.008 0.000 2.212 40 A HA 0.218 4.537 4.320 -0.001 0.000 0.169 40 A C 1.450 179.020 177.584 -0.022 0.000 1.802 40 A CA 0.244 52.262 52.037 -0.031 0.000 1.344 40 A CB 0.280 19.234 19.000 -0.078 0.000 1.566 40 A HN 0.326 nan 8.150 nan 0.000 0.419 41 A N -0.517 122.299 122.820 -0.007 0.000 2.220 41 A HA 0.477 4.796 4.320 -0.001 0.000 0.211 41 A C 1.544 179.247 177.584 0.198 0.000 1.176 41 A CA 1.125 53.209 52.037 0.079 0.000 0.834 41 A CB -0.442 18.552 19.000 -0.009 0.000 0.868 41 A HN 2.065 nan 8.150 nan 0.000 0.488 42 G N -0.995 107.864 108.800 0.099 0.000 2.414 42 G HA2 0.067 4.026 3.960 -0.001 0.000 0.256 42 G HA3 0.067 4.026 3.960 -0.001 0.000 0.256 42 G C -0.368 174.574 174.900 0.070 0.000 1.128 42 G CA 0.242 45.386 45.100 0.074 0.000 0.944 42 G HN 1.349 nan 8.290 nan 0.000 0.500 43 V N -0.043 119.914 119.914 0.071 0.000 3.147 43 V HA 0.885 5.004 4.120 -0.001 0.000 0.306 43 V C 0.774 176.913 176.094 0.075 0.000 1.209 43 V CA 0.222 62.568 62.300 0.077 0.000 1.023 43 V CB 2.365 34.254 31.823 0.109 0.000 1.059 43 V HN 1.214 nan 8.190 nan 0.000 0.435 44 T N 1.377 115.977 114.554 0.076 0.000 2.868 44 T HA 0.301 4.650 4.350 -0.001 0.000 0.292 44 T C 0.934 175.708 174.700 0.124 0.000 1.028 44 T CA 0.029 62.177 62.100 0.080 0.000 1.059 44 T CB 0.822 69.725 68.868 0.058 0.000 0.991 44 T HN 0.770 nan 8.240 nan 0.000 0.531 45 R N 0.697 121.280 120.500 0.137 0.000 2.189 45 R HA 0.047 4.386 4.340 -0.001 0.000 0.218 45 R C 2.422 178.894 176.300 0.286 0.000 1.074 45 R CA 1.156 57.387 56.100 0.217 0.000 0.991 45 R CB -0.876 29.543 30.300 0.198 0.000 0.883 45 R HN 0.901 nan 8.270 nan 0.000 0.457 46 G N -0.724 108.188 108.800 0.187 0.000 2.484 46 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.218 46 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.218 46 G C 1.211 176.242 174.900 0.218 0.000 1.130 46 G CA 0.554 45.763 45.100 0.182 0.000 0.784 46 G HN 0.407 nan 8.290 nan 0.000 0.543 47 A N 0.021 122.952 122.820 0.186 0.000 2.115 47 A HA 0.395 4.714 4.320 -0.001 0.000 0.211 47 A C 2.083 179.850 177.584 0.306 0.000 1.169 47 A CA 0.219 52.357 52.037 0.168 0.000 0.787 47 A CB -0.070 18.982 19.000 0.087 0.000 0.858 47 A HN 0.323 nan 8.150 nan 0.000 0.474 48 I N -1.782 118.973 120.570 0.309 0.000 2.617 48 I HA -0.130 4.039 4.170 -0.001 0.000 0.256 48 I C 1.659 177.925 176.117 0.248 0.000 1.167 48 I CA 1.087 62.569 61.300 0.303 0.000 1.469 48 I CB 0.096 38.197 38.000 0.169 0.000 1.098 48 I HN 0.438 nan 8.210 nan 0.000 0.436 49 Y N -0.929 119.526 120.300 0.259 0.000 2.523 49 Y HA -0.149 4.400 4.550 -0.001 0.000 0.279 49 Y C 1.977 177.984 175.900 0.178 0.000 1.139 49 Y CA 0.648 58.876 58.100 0.213 0.000 1.296 49 Y CB -0.134 38.419 38.460 0.156 0.000 1.045 49 Y HN 0.366 nan 8.280 nan 0.000 0.538 50 W N 0.177 121.535 121.300 0.097 0.000 2.443 50 W HA -0.165 4.494 4.660 -0.001 0.000 0.296 50 W C 1.532 177.924 176.519 -0.211 0.000 1.202 50 W CA 1.830 59.125 57.345 -0.083 0.000 1.312 50 W CB -0.281 29.063 29.460 -0.194 0.000 1.120 50 W HN 0.219 nan 8.180 nan 0.000 0.536 51 H N -1.133 117.992 119.070 0.091 0.000 2.372 51 H HA 0.023 4.578 4.556 -0.001 0.000 0.301 51 H C -0.169 174.777 175.328 -0.637 0.000 1.065 51 H CA 1.239 57.078 56.048 -0.348 0.000 1.364 51 H CB -0.449 28.980 29.762 -0.555 0.000 1.406 51 H HN -0.099 nan 8.280 nan 0.000 0.521 52 F N 0.031 120.075 119.950 0.155 0.000 2.546 52 F HA 0.299 4.825 4.527 -0.002 0.000 0.320 52 F C 1.347 177.174 175.800 0.044 0.000 1.076 52 F CA -0.880 57.162 58.000 0.071 0.000 0.928 52 F CB 2.155 41.182 39.000 0.044 0.000 1.189 52 F HN -0.290 nan 8.300 nan 0.000 0.465 53 K N 0.213 120.752 120.400 0.231 0.000 1.991 53 K HA -0.044 4.275 4.320 -0.001 0.000 0.207 53 K C -0.341 176.388 176.600 0.215 0.000 1.045 53 K CA 1.969 58.366 56.287 0.184 0.000 0.937 53 K CB 0.126 32.700 32.500 0.124 0.000 0.720 53 K HN 0.936 nan 8.250 nan 0.000 0.438 54 D N -2.719 117.779 120.400 0.163 0.000 3.455 54 D HA 0.126 4.766 4.640 -0.001 0.000 0.320 54 D C 0.349 176.691 176.300 0.071 0.000 1.401 54 D CA -0.764 53.316 54.000 0.133 0.000 0.982 54 D CB 0.338 41.217 40.800 0.131 0.000 1.397 54 D HN -0.328 nan 8.370 nan 0.000 0.607 55 K N -0.022 120.408 120.400 0.051 0.000 2.057 55 K HA 0.022 4.341 4.320 -0.001 0.000 0.206 55 K C 2.015 178.625 176.600 0.017 0.000 1.050 55 K CA 1.204 57.494 56.287 0.005 0.000 0.935 55 K CB -0.456 32.015 32.500 -0.047 0.000 0.715 55 K HN 0.340 nan 8.250 nan 0.000 0.439 56 S N 1.325 117.048 115.700 0.038 0.000 2.387 56 S HA -0.129 4.340 4.470 -0.001 0.000 0.226 56 S C 1.619 176.304 174.600 0.142 0.000 1.026 56 S CA 1.265 59.513 58.200 0.079 0.000 0.972 56 S CB -0.166 63.064 63.200 0.049 0.000 0.814 56 S HN 0.322 nan 8.310 nan 0.000 0.477 57 D N 1.192 121.673 120.400 0.135 0.000 2.178 57 D HA -0.041 4.598 4.640 -0.001 0.000 0.202 57 D C 1.806 178.235 176.300 0.215 0.000 0.974 57 D CA 0.438 54.548 54.000 0.183 0.000 0.841 57 D CB -0.186 40.735 40.800 0.201 0.000 0.953 57 D HN 0.223 nan 8.370 nan 0.000 0.478 58 L N -0.756 120.518 121.223 0.084 0.000 2.093 58 L HA 0.038 4.377 4.340 -0.001 0.000 0.208 58 L C 1.814 178.669 176.870 -0.026 0.000 1.085 58 L CA 1.387 56.081 54.840 -0.242 0.000 0.755 58 L CB -0.597 41.270 42.059 -0.321 0.000 0.904 58 L HN 0.033 nan 8.230 nan 0.000 0.435 59 F N -0.810 119.125 119.950 -0.025 0.000 2.367 59 F HA -0.022 4.504 4.527 -0.002 0.000 0.298 59 F C 2.374 178.316 175.800 0.238 0.000 1.094 59 F CA 1.188 59.226 58.000 0.064 0.000 1.409 59 F CB -0.133 38.865 39.000 -0.004 0.000 1.064 59 F HN 0.046 nan 8.300 nan 0.000 0.528 60 S N -0.590 115.260 115.700 0.250 0.000 2.461 60 S HA -0.122 4.347 4.470 -0.001 0.000 0.228 60 S C 1.696 176.430 174.600 0.223 0.000 1.005 60 S CA 0.810 59.139 58.200 0.215 0.000 0.942 60 S CB -0.153 63.130 63.200 0.139 0.000 0.776 60 S HN 0.304 nan 8.310 nan 0.000 0.514 61 E N 1.428 121.742 120.200 0.191 0.000 2.347 61 E HA 0.018 4.367 4.350 -0.001 0.000 0.196 61 E C 1.603 178.275 176.600 0.120 0.000 1.008 61 E CA 0.419 56.939 56.400 0.201 0.000 0.852 61 E CB -0.197 29.718 29.700 0.359 0.000 0.783 61 E HN 0.331 nan 8.360 nan 0.000 0.505 62 I N -0.312 120.273 120.570 0.025 0.000 2.226 62 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 62 I C 1.906 177.920 176.117 -0.171 0.000 1.100 62 I CA 1.159 62.357 61.300 -0.169 0.000 1.374 62 I CB -1.104 36.608 38.000 -0.479 0.000 1.057 62 I HN 0.360 nan 8.210 nan 0.000 0.413 63 W N 1.460 122.686 121.300 -0.124 0.000 2.519 63 W HA -0.091 4.568 4.660 -0.002 0.000 0.266 63 W C 2.232 178.732 176.519 -0.032 0.000 1.253 63 W CA 0.463 57.760 57.345 -0.080 0.000 1.274 63 W CB -0.157 29.253 29.460 -0.082 0.000 1.114 63 W HN 0.250 nan 8.180 nan 0.000 0.596 64 E N -0.327 119.982 120.200 0.181 0.000 2.158 64 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 64 E C 1.917 178.563 176.600 0.077 0.000 0.982 64 E CA 0.861 57.335 56.400 0.124 0.000 0.823 64 E CB -0.282 29.489 29.700 0.119 0.000 0.766 64 E HN 0.303 nan 8.360 nan 0.000 0.468 65 L N -0.261 120.992 121.223 0.051 0.000 2.666 65 L HA 0.046 4.385 4.340 -0.001 0.000 0.184 65 L C 2.154 179.022 176.870 -0.002 0.000 1.092 65 L CA 1.080 55.938 54.840 0.029 0.000 0.857 65 L CB -0.399 41.683 42.059 0.038 0.000 1.281 65 L HN 0.007 nan 8.230 nan 0.000 0.489 66 S N -1.039 114.636 115.700 -0.042 0.000 2.362 66 S HA -0.030 4.439 4.470 -0.001 0.000 0.221 66 S C 1.275 175.815 174.600 -0.101 0.000 1.032 66 S CA 0.466 58.621 58.200 -0.075 0.000 0.973 66 S CB -0.277 62.854 63.200 -0.115 0.000 0.849 66 S HN 0.403 nan 8.310 nan 0.000 0.465 67 E N 0.841 120.936 120.200 -0.175 0.000 3.655 67 E HA 0.488 4.837 4.350 -0.001 0.000 0.280 67 E C 0.980 177.563 176.600 -0.028 0.000 1.425 67 E CA 0.470 56.755 56.400 -0.191 0.000 1.341 67 E CB 0.289 29.667 29.700 -0.538 0.000 1.349 67 E HN 0.317 nan 8.360 nan 0.000 0.775 68 S N -0.126 115.603 115.700 0.047 0.000 4.150 68 S HA -0.439 4.030 4.470 -0.001 0.000 0.575 68 S C 0.839 175.477 174.600 0.064 0.000 1.878 68 S CA 1.682 59.939 58.200 0.095 0.000 4.245 68 S CB -1.552 61.713 63.200 0.109 0.000 0.231 68 S HN 0.785 nan 8.310 nan 0.000 0.469 69 N N 0.727 119.458 118.700 0.052 0.000 2.809 69 N HA -0.258 4.481 4.740 -0.001 0.000 0.244 69 N C 0.732 176.266 175.510 0.040 0.000 1.018 69 N CA 1.918 54.992 53.050 0.039 0.000 0.917 69 N CB -1.665 36.843 38.487 0.035 0.000 1.130 69 N HN 0.811 nan 8.380 nan 0.000 0.591 70 I N -4.263 116.342 120.570 0.058 0.000 2.493 70 I HA 0.126 4.295 4.170 -0.001 0.000 0.254 70 I C 2.245 178.396 176.117 0.056 0.000 1.160 70 I CA 1.501 62.840 61.300 0.065 0.000 1.445 70 I CB -0.682 37.364 38.000 0.076 0.000 1.086 70 I HN 0.139 nan 8.210 nan 0.000 0.433 71 G N 0.917 109.745 108.800 0.046 0.000 2.408 71 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 71 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 71 G C 1.550 176.468 174.900 0.029 0.000 1.150 71 G CA 0.905 46.028 45.100 0.039 0.000 0.776 71 G HN 0.455 nan 8.290 nan 0.000 0.542 72 E N 0.078 120.289 120.200 0.018 0.000 2.152 72 E HA 0.093 4.442 4.350 -0.001 0.000 0.192 72 E C 2.435 179.021 176.600 -0.022 0.000 0.983 72 E CA 0.289 56.687 56.400 -0.003 0.000 0.818 72 E CB -0.272 29.423 29.700 -0.009 0.000 0.758 72 E HN 0.412 nan 8.360 nan 0.000 0.467 73 L N 0.391 121.608 121.223 -0.009 0.000 2.141 73 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 73 L C 2.224 179.155 176.870 0.101 0.000 1.094 73 L CA 1.146 55.983 54.840 -0.004 0.000 0.763 73 L CB -0.247 41.828 42.059 0.027 0.000 0.908 73 L HN 0.198 nan 8.230 nan 0.000 0.437 74 E N -0.178 120.080 120.200 0.096 0.000 2.051 74 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 74 E C 2.183 178.839 176.600 0.093 0.000 0.991 74 E CA 0.862 57.334 56.400 0.120 0.000 0.799 74 E CB -0.013 29.739 29.700 0.087 0.000 0.748 74 E HN 0.271 nan 8.360 nan 0.000 0.449 75 L N 1.245 122.492 121.223 0.040 0.000 2.127 75 L HA -0.184 4.155 4.340 -0.001 0.000 0.211 75 L C 2.288 179.146 176.870 -0.020 0.000 1.089 75 L CA 1.621 56.469 54.840 0.014 0.000 0.757 75 L CB -0.911 41.146 42.059 -0.003 0.000 0.899 75 L HN 0.246 nan 8.230 nan 0.000 0.434 76 E N -0.873 119.278 120.200 -0.081 0.000 2.046 76 E HA -0.214 4.135 4.350 -0.001 0.000 0.190 76 E C 2.071 178.546 176.600 -0.209 0.000 0.982 76 E CA 1.162 57.429 56.400 -0.223 0.000 0.800 76 E CB -0.070 29.374 29.700 -0.426 0.000 0.756 76 E HN 0.498 nan 8.360 nan 0.000 0.449 77 Y N 0.222 120.563 120.300 0.069 0.000 2.517 77 Y HA 0.032 4.582 4.550 -0.001 0.000 0.281 77 Y C 2.300 178.332 175.900 0.220 0.000 1.125 77 Y CA 0.353 58.556 58.100 0.173 0.000 1.283 77 Y CB 0.319 38.887 38.460 0.179 0.000 1.042 77 Y HN 0.071 nan 8.280 nan 0.000 0.547 78 Q N -0.182 119.769 119.800 0.253 0.000 2.172 78 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 78 Q C 2.416 178.497 176.000 0.134 0.000 0.964 78 Q CA 1.021 56.942 55.803 0.197 0.000 0.855 78 Q CB -0.075 28.747 28.738 0.140 0.000 0.918 78 Q HN 0.508 nan 8.270 nan 0.000 0.444 79 A N 0.970 123.835 122.820 0.074 0.000 1.968 79 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 79 A C 1.771 179.342 177.584 -0.021 0.000 1.169 79 A CA 1.083 53.130 52.037 0.017 0.000 0.638 79 A CB -0.056 18.934 19.000 -0.016 0.000 0.812 79 A HN 0.126 nan 8.150 nan 0.000 0.446 80 K N -1.701 118.684 120.400 -0.026 0.000 2.167 80 K HA 0.063 4.382 4.320 -0.001 0.000 0.203 80 K C -0.747 175.590 176.600 -0.440 0.000 1.052 80 K CA 0.656 56.813 56.287 -0.217 0.000 0.956 80 K CB 0.032 32.426 32.500 -0.178 0.000 0.735 80 K HN 0.442 nan 8.250 nan 0.000 0.451 81 F N 1.511 121.509 119.950 0.081 0.000 2.564 81 F HA 0.282 4.809 4.527 -0.001 0.000 0.368 81 F C -2.499 173.333 175.800 0.053 0.000 1.127 81 F CA -2.852 55.187 58.000 0.064 0.000 1.170 81 F CB 1.202 40.243 39.000 0.068 0.000 1.397 81 F HN -0.223 nan 8.300 nan 0.000 0.493 82 P HA 0.292 nan 4.420 nan 0.000 0.282 82 P C 0.711 178.078 177.300 0.112 0.000 1.262 82 P CA 0.029 63.195 63.100 0.109 0.000 0.773 82 P CB 1.333 33.068 31.700 0.058 0.000 0.879 83 G N 1.928 110.792 108.800 0.107 0.000 2.160 83 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.251 83 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.251 83 G C -0.235 174.703 174.900 0.063 0.000 1.008 83 G CA 0.002 45.153 45.100 0.085 0.000 0.724 83 G HN 0.635 nan 8.290 nan 0.000 0.514 84 D N -0.453 119.993 120.400 0.076 0.000 2.405 84 D HA 0.392 5.031 4.640 -0.001 0.000 0.264 84 D C -0.712 175.570 176.300 -0.030 0.000 1.240 84 D CA -1.454 52.560 54.000 0.024 0.000 0.893 84 D CB 1.290 42.140 40.800 0.084 0.000 1.198 84 D HN 0.117 nan 8.370 nan 0.000 0.514 85 P HA -0.067 nan 4.420 nan 0.000 0.221 85 P C 1.787 179.004 177.300 -0.137 0.000 1.150 85 P CA 0.170 63.163 63.100 -0.178 0.000 0.800 85 P CB 0.959 32.291 31.700 -0.614 0.000 0.787 86 L N -0.470 120.665 121.223 -0.147 0.000 2.109 86 L HA -0.068 4.271 4.340 -0.001 0.000 0.207 86 L C 2.333 179.106 176.870 -0.161 0.000 1.086 86 L CA 1.320 56.087 54.840 -0.122 0.000 0.760 86 L CB -0.442 41.559 42.059 -0.098 0.000 0.910 86 L HN -0.022 nan 8.230 nan 0.000 0.437 87 S N -0.956 114.600 115.700 -0.241 0.000 2.406 87 S HA -0.111 4.358 4.470 -0.001 0.000 0.228 87 S C 1.885 176.216 174.600 -0.448 0.000 1.020 87 S CA 0.799 58.726 58.200 -0.454 0.000 0.965 87 S CB 0.078 62.795 63.200 -0.804 0.000 0.798 87 S HN 0.209 nan 8.310 nan 0.000 0.488 88 V N 1.717 121.488 119.914 -0.238 0.000 2.358 88 V HA -0.105 4.014 4.120 -0.001 0.000 0.246 88 V C 2.205 178.240 176.094 -0.099 0.000 1.047 88 V CA 1.338 63.584 62.300 -0.091 0.000 1.035 88 V CB -0.575 31.283 31.823 0.058 0.000 0.658 88 V HN 0.371 nan 8.190 nan 0.000 0.452 89 L N 0.214 121.389 121.223 -0.080 0.000 2.131 89 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 89 L C 2.537 179.365 176.870 -0.071 0.000 1.092 89 L CA 2.003 56.815 54.840 -0.046 0.000 0.759 89 L CB -0.584 41.459 42.059 -0.026 0.000 0.903 89 L HN 0.222 nan 8.230 nan 0.000 0.435 90 R N -0.947 119.471 120.500 -0.135 0.000 2.062 90 R HA -0.104 4.235 4.340 -0.001 0.000 0.229 90 R C 2.081 178.263 176.300 -0.198 0.000 1.128 90 R CA 1.228 57.242 56.100 -0.144 0.000 0.960 90 R CB -0.127 30.063 30.300 -0.182 0.000 0.855 90 R HN 0.314 nan 8.270 nan 0.000 0.432 91 E N 0.473 120.461 120.200 -0.353 0.000 2.150 91 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 91 E C 1.975 178.256 176.600 -0.533 0.000 0.985 91 E CA 0.820 56.874 56.400 -0.576 0.000 0.814 91 E CB -0.056 29.016 29.700 -1.047 0.000 0.752 91 E HN 0.334 nan 8.360 nan 0.000 0.466 92 I N 0.838 121.224 120.570 -0.307 0.000 2.252 92 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 92 I C 2.332 178.472 176.117 0.039 0.000 1.102 92 I CA 0.886 62.155 61.300 -0.052 0.000 1.385 92 I CB -0.162 37.856 38.000 0.030 0.000 1.064 92 I HN 0.033 nan 8.210 nan 0.000 0.414 93 L N -0.563 120.665 121.223 0.009 0.000 2.156 93 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 93 L C 2.374 179.278 176.870 0.056 0.000 1.095 93 L CA 1.057 55.931 54.840 0.057 0.000 0.770 93 L CB -0.418 41.684 42.059 0.070 0.000 0.914 93 L HN 0.206 nan 8.230 nan 0.000 0.439 94 I N -0.807 119.770 120.570 0.011 0.000 2.252 94 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 94 I C 2.553 178.696 176.117 0.044 0.000 1.102 94 I CA 1.311 62.618 61.300 0.012 0.000 1.385 94 I CB -0.338 37.644 38.000 -0.031 0.000 1.064 94 I HN 0.266 nan 8.210 nan 0.000 0.414 95 H N 0.310 119.374 119.070 -0.009 0.000 2.389 95 H HA -0.108 4.447 4.556 -0.002 0.000 0.299 95 H C 2.162 177.515 175.328 0.041 0.000 1.081 95 H CA 1.563 57.642 56.048 0.051 0.000 1.345 95 H CB 0.114 29.959 29.762 0.139 0.000 1.393 95 H HN 0.020 nan 8.280 nan 0.000 0.520 96 V N 0.018 120.008 119.914 0.126 0.000 2.295 96 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 96 V C 2.314 178.409 176.094 0.000 0.000 1.049 96 V CA 1.613 63.959 62.300 0.078 0.000 1.024 96 V CB -0.489 31.399 31.823 0.109 0.000 0.648 96 V HN 0.323 nan 8.190 nan 0.000 0.447 97 L N -0.387 120.835 121.223 -0.002 0.000 2.093 97 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 97 L C 2.397 179.182 176.870 -0.142 0.000 1.085 97 L CA 1.792 56.607 54.840 -0.041 0.000 0.755 97 L CB -0.653 41.422 42.059 0.025 0.000 0.904 97 L HN 0.358 nan 8.230 nan 0.000 0.435 98 E N -1.151 118.962 120.200 -0.144 0.000 2.112 98 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 98 E C 2.263 178.727 176.600 -0.226 0.000 0.979 98 E CA 1.174 57.460 56.400 -0.191 0.000 0.814 98 E CB -0.027 29.584 29.700 -0.149 0.000 0.762 98 E HN 0.560 nan 8.360 nan 0.000 0.460 99 S N 0.395 115.940 115.700 -0.258 0.000 2.383 99 S HA -0.113 4.356 4.470 -0.001 0.000 0.227 99 S C 2.042 176.566 174.600 -0.127 0.000 1.026 99 S CA 1.361 59.427 58.200 -0.223 0.000 0.981 99 S CB -0.565 62.478 63.200 -0.262 0.000 0.818 99 S HN 0.082 nan 8.310 nan 0.000 0.472 100 T N 1.539 116.022 114.554 -0.117 0.000 3.051 100 T HA 0.100 4.450 4.350 -0.001 0.000 0.269 100 T C 1.617 176.237 174.700 -0.135 0.000 1.127 100 T CA 0.946 63.011 62.100 -0.059 0.000 1.107 100 T CB -0.246 68.616 68.868 -0.010 0.000 0.898 100 T HN 0.324 nan 8.240 nan 0.000 0.517 101 V N 0.314 120.044 119.914 -0.307 0.000 2.521 101 V HA 0.030 4.149 4.120 -0.001 0.000 0.239 101 V C 2.639 178.687 176.094 -0.078 0.000 1.053 101 V CA 1.487 63.529 62.300 -0.430 0.000 1.073 101 V CB -0.224 31.200 31.823 -0.665 0.000 0.746 101 V HN 0.393 nan 8.190 nan 0.000 0.476 102 T N -1.021 113.479 114.554 -0.091 0.000 3.039 102 T HA 0.121 4.470 4.350 -0.001 0.000 0.250 102 T C 0.665 175.356 174.700 -0.016 0.000 1.052 102 T CA 0.085 62.166 62.100 -0.032 0.000 1.125 102 T CB -0.021 68.819 68.868 -0.046 0.000 0.908 102 T HN 0.451 nan 8.240 nan 0.000 0.473 103 E N 1.507 121.686 120.200 -0.035 0.000 2.313 103 E HA 0.144 4.493 4.350 -0.001 0.000 0.276 103 E C 0.470 177.071 176.600 0.002 0.000 1.031 103 E CA -0.239 56.150 56.400 -0.019 0.000 0.857 103 E CB 1.395 31.074 29.700 -0.035 0.000 1.040 103 E HN 0.269 nan 8.360 nan 0.000 0.408 104 E N 2.100 122.304 120.200 0.006 0.000 2.046 104 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 104 E C 1.579 178.178 176.600 -0.002 0.000 0.982 104 E CA 1.085 57.491 56.400 0.011 0.000 0.800 104 E CB 0.191 29.894 29.700 0.006 0.000 0.756 104 E HN 0.318 nan 8.360 nan 0.000 0.449 105 R N 0.082 120.571 120.500 -0.017 0.000 2.189 105 R HA 0.057 4.396 4.340 -0.001 0.000 0.218 105 R C 1.917 178.182 176.300 -0.058 0.000 1.074 105 R CA 0.601 56.675 56.100 -0.044 0.000 0.991 105 R CB 0.112 30.383 30.300 -0.049 0.000 0.883 105 R HN 0.036 nan 8.270 nan 0.000 0.457 106 R N -0.214 120.268 120.500 -0.030 0.000 2.189 106 R HA 0.055 4.394 4.340 -0.001 0.000 0.203 106 R C 2.086 178.397 176.300 0.018 0.000 1.012 106 R CA 0.302 56.388 56.100 -0.024 0.000 1.015 106 R CB -0.022 30.266 30.300 -0.021 0.000 0.938 106 R HN 0.152 nan 8.270 nan 0.000 0.472 107 R N 0.935 121.461 120.500 0.044 0.000 2.062 107 R HA 0.044 4.383 4.340 -0.001 0.000 0.226 107 R C 2.203 178.573 176.300 0.117 0.000 1.125 107 R CA 0.857 57.026 56.100 0.115 0.000 0.966 107 R CB -0.107 30.276 30.300 0.138 0.000 0.861 107 R HN 0.093 nan 8.270 nan 0.000 0.433 108 L N 1.220 122.482 121.223 0.065 0.000 2.141 108 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 108 L C 2.570 179.470 176.870 0.049 0.000 1.094 108 L CA 0.468 55.345 54.840 0.061 0.000 0.763 108 L CB -0.401 41.675 42.059 0.028 0.000 0.908 108 L HN 0.318 nan 8.230 nan 0.000 0.437 109 L N -0.296 120.914 121.223 -0.021 0.000 1.994 109 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 109 L C 2.489 179.333 176.870 -0.042 0.000 1.071 109 L CA 1.985 56.757 54.840 -0.114 0.000 0.745 109 L CB -0.351 41.538 42.059 -0.283 0.000 0.892 109 L HN 0.322 nan 8.230 nan 0.000 0.431 110 M N -0.412 119.207 119.600 0.032 0.000 2.476 110 M HA -0.147 4.332 4.480 -0.001 0.000 0.262 110 M C 1.898 178.354 176.300 0.259 0.000 1.079 110 M CA 0.920 56.289 55.300 0.115 0.000 1.104 110 M CB -0.986 31.781 32.600 0.278 0.000 1.409 110 M HN 0.263 nan 8.290 nan 0.000 0.467 111 E N 1.048 121.402 120.200 0.257 0.000 2.150 111 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 111 E C 1.698 178.463 176.600 0.274 0.000 0.985 111 E CA 0.978 57.578 56.400 0.332 0.000 0.814 111 E CB 0.052 29.894 29.700 0.237 0.000 0.752 111 E HN 0.299 nan 8.360 nan 0.000 0.466 112 I N 0.235 120.913 120.570 0.180 0.000 2.141 112 I HA -0.187 3.982 4.170 -0.001 0.000 0.236 112 I C 2.245 178.430 176.117 0.113 0.000 1.071 112 I CA 0.880 62.271 61.300 0.152 0.000 1.345 112 I CB -1.307 36.818 38.000 0.208 0.000 1.066 112 I HN 0.130 nan 8.210 nan 0.000 0.406 113 I N 0.685 121.311 120.570 0.092 0.000 2.118 113 I HA -0.319 3.850 4.170 -0.001 0.000 0.241 113 I C 2.529 178.698 176.117 0.087 0.000 1.070 113 I CA 1.987 63.347 61.300 0.101 0.000 1.327 113 I CB -0.614 37.358 38.000 -0.047 0.000 1.034 113 I HN 0.038 nan 8.210 nan 0.000 0.405 114 F N -1.371 118.624 119.950 0.075 0.000 2.293 114 F HA -0.121 4.405 4.527 -0.002 0.000 0.297 114 F C 2.320 177.910 175.800 -0.349 0.000 1.089 114 F CA 0.938 58.817 58.000 -0.202 0.000 1.377 114 F CB -0.087 38.656 39.000 -0.429 0.000 1.051 114 F HN 0.180 nan 8.300 nan 0.000 0.511 115 H N -1.637 117.639 119.070 0.344 0.000 2.176 115 H HA 0.216 4.771 4.556 -0.002 0.000 0.228 115 H C 0.628 176.050 175.328 0.158 0.000 0.879 115 H CA 0.176 56.377 56.048 0.254 0.000 1.027 115 H CB 0.054 29.958 29.762 0.236 0.000 1.356 115 H HN -0.062 nan 8.280 nan 0.000 0.425 116 K N 1.385 121.926 120.400 0.234 0.000 3.127 116 K HA 0.307 4.626 4.320 -0.001 0.000 0.236 116 K C -0.278 176.313 176.600 -0.015 0.000 1.271 116 K CA -0.061 56.295 56.287 0.115 0.000 1.224 116 K CB 0.276 32.851 32.500 0.125 0.000 1.482 116 K HN 0.062 nan 8.250 nan 0.000 0.435 117 C N -0.267 118.994 119.300 -0.064 0.000 2.889 117 C HA 0.326 4.785 4.460 -0.001 0.000 0.307 117 C C 1.542 176.366 174.990 -0.275 0.000 1.251 117 C CA -0.455 58.371 59.018 -0.321 0.000 1.593 117 C CB 1.493 28.886 27.740 -0.579 0.000 2.104 117 C HN 0.676 nan 8.230 nan 0.000 0.476 118 E N 0.820 120.763 120.200 -0.428 0.000 2.038 118 E HA 0.134 4.483 4.350 -0.001 0.000 0.190 118 E C -0.029 176.518 176.600 -0.089 0.000 0.967 118 E CA 0.742 57.003 56.400 -0.232 0.000 0.816 118 E CB -0.095 29.456 29.700 -0.248 0.000 0.784 118 E HN 0.723 nan 8.360 nan 0.000 0.456 119 F N -0.375 119.508 119.950 -0.112 0.000 3.091 119 F HA -0.258 4.268 4.527 -0.001 0.000 0.288 119 F C 0.947 176.712 175.800 -0.057 0.000 0.907 119 F CA -0.010 57.943 58.000 -0.079 0.000 1.028 119 F CB -1.554 37.417 39.000 -0.048 0.000 1.022 119 F HN 0.041 nan 8.300 nan 0.000 0.665 120 V N -4.258 115.689 119.914 0.055 0.000 3.264 120 V HA 0.587 4.706 4.120 -0.001 0.000 0.217 120 V C 1.767 177.865 176.094 0.007 0.000 1.236 120 V CA 0.797 63.117 62.300 0.033 0.000 1.287 120 V CB -0.603 31.230 31.823 0.016 0.000 1.241 120 V HN 0.215 nan 8.190 nan 0.000 0.518 121 G N -0.201 108.585 108.800 -0.023 0.000 2.672 121 G HA2 0.102 4.061 3.960 -0.001 0.000 0.200 121 G HA3 0.102 4.061 3.960 -0.001 0.000 0.200 121 G C 1.086 175.968 174.900 -0.030 0.000 1.819 121 G CA 0.581 45.667 45.100 -0.023 0.000 0.902 121 G HN 0.380 nan 8.290 nan 0.000 0.512 122 E N -0.162 120.008 120.200 -0.049 0.000 2.418 122 E HA 0.020 4.370 4.350 -0.001 0.000 0.197 122 E C 2.091 178.640 176.600 -0.084 0.000 1.026 122 E CA 0.304 56.674 56.400 -0.051 0.000 0.862 122 E CB 0.106 29.777 29.700 -0.048 0.000 0.799 122 E HN 0.268 nan 8.360 nan 0.000 0.518 123 M N -0.319 119.204 119.600 -0.128 0.000 2.561 123 M HA 0.112 4.591 4.480 -0.001 0.000 0.238 123 M C 1.598 177.870 176.300 -0.048 0.000 1.131 123 M CA 0.203 55.381 55.300 -0.204 0.000 1.046 123 M CB 0.220 32.598 32.600 -0.371 0.000 1.532 123 M HN 0.011 nan 8.290 nan 0.000 0.497 124 A N -1.297 121.529 122.820 0.011 0.000 2.072 124 A HA 0.054 4.373 4.320 -0.001 0.000 0.216 124 A C 1.926 179.536 177.584 0.045 0.000 1.156 124 A CA 0.877 52.955 52.037 0.068 0.000 0.701 124 A CB -0.552 18.474 19.000 0.043 0.000 0.816 124 A HN 0.280 nan 8.150 nan 0.000 0.458 125 V N 0.427 120.350 119.914 0.016 0.000 2.358 125 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 125 V C 2.637 178.738 176.094 0.013 0.000 1.047 125 V CA 2.004 64.310 62.300 0.010 0.000 1.035 125 V CB -0.967 30.858 31.823 0.004 0.000 0.658 125 V HN 0.547 nan 8.190 nan 0.000 0.452 126 V N -1.521 118.408 119.914 0.025 0.000 2.809 126 V HA -0.216 3.903 4.120 -0.001 0.000 0.256 126 V C 2.190 178.315 176.094 0.052 0.000 1.080 126 V CA 1.927 64.249 62.300 0.037 0.000 1.102 126 V CB -0.826 31.084 31.823 0.145 0.000 0.705 126 V HN 0.565 nan 8.190 nan 0.000 0.475 127 Q N -0.370 119.512 119.800 0.136 0.000 2.119 127 Q HA -0.180 4.159 4.340 -0.001 0.000 0.201 127 Q C 2.400 178.407 176.000 0.011 0.000 0.972 127 Q CA 1.560 57.452 55.803 0.149 0.000 0.847 127 Q CB -0.062 28.799 28.738 0.205 0.000 0.903 127 Q HN 0.649 nan 8.270 nan 0.000 0.433 128 Q N -0.661 119.141 119.800 0.002 0.000 2.230 128 Q HA -0.041 4.299 4.340 -0.001 0.000 0.202 128 Q C 1.807 177.777 176.000 -0.050 0.000 0.963 128 Q CA 1.133 56.923 55.803 -0.023 0.000 0.866 128 Q CB 0.006 28.737 28.738 -0.012 0.000 0.931 128 Q HN 0.438 nan 8.270 nan 0.000 0.452 129 A N 0.697 123.475 122.820 -0.070 0.000 1.929 129 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 129 A C 1.962 179.427 177.584 -0.198 0.000 1.176 129 A CA 0.936 52.899 52.037 -0.123 0.000 0.628 129 A CB -0.224 18.693 19.000 -0.138 0.000 0.816 129 A HN 0.309 nan 8.150 nan 0.000 0.444 130 Q N -1.268 118.402 119.800 -0.217 0.000 2.378 130 Q HA -0.050 4.289 4.340 -0.001 0.000 0.205 130 Q C 2.145 178.062 176.000 -0.138 0.000 0.954 130 Q CA 0.807 56.460 55.803 -0.251 0.000 0.901 130 Q CB 0.002 28.607 28.738 -0.222 0.000 0.981 130 Q HN 0.539 nan 8.270 nan 0.000 0.483 131 R N 1.155 121.599 120.500 -0.092 0.000 2.073 131 R HA -0.082 4.257 4.340 -0.001 0.000 0.234 131 R C 1.612 177.888 176.300 -0.041 0.000 1.134 131 R CA 1.529 57.596 56.100 -0.054 0.000 0.952 131 R CB -0.081 30.197 30.300 -0.038 0.000 0.850 131 R HN 0.205 nan 8.270 nan 0.000 0.433 132 N N 0.217 118.886 118.700 -0.052 0.000 2.331 132 N HA -0.131 4.608 4.740 -0.001 0.000 0.180 132 N C 1.639 177.116 175.510 -0.055 0.000 1.019 132 N CA 0.842 53.868 53.050 -0.039 0.000 0.881 132 N CB -0.106 38.358 38.487 -0.039 0.000 0.972 132 N HN 0.244 nan 8.380 nan 0.000 0.435 133 L N 0.068 121.234 121.223 -0.096 0.000 2.141 133 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 133 L C 2.503 179.311 176.870 -0.104 0.000 1.094 133 L CA 0.991 55.766 54.840 -0.109 0.000 0.763 133 L CB -0.152 41.796 42.059 -0.184 0.000 0.908 133 L HN 0.176 nan 8.230 nan 0.000 0.437 134 C N -0.799 118.436 119.300 -0.107 0.000 2.486 134 C HA -0.034 4.425 4.460 -0.001 0.000 0.279 134 C C 2.564 177.441 174.990 -0.189 0.000 1.302 134 C CA 0.369 59.287 59.018 -0.167 0.000 1.720 134 C CB -0.680 27.006 27.740 -0.089 0.000 2.030 134 C HN 0.535 nan 8.230 nan 0.000 0.490 135 L N 0.983 122.208 121.223 0.005 0.000 2.093 135 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 135 L C 2.626 179.554 176.870 0.097 0.000 1.085 135 L CA 1.705 56.635 54.840 0.150 0.000 0.755 135 L CB -0.669 41.456 42.059 0.110 0.000 0.904 135 L HN 0.313 nan 8.230 nan 0.000 0.435 136 E N -1.374 118.835 120.200 0.015 0.000 2.274 136 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 136 E C 2.346 178.940 176.600 -0.010 0.000 0.996 136 E CA 0.849 57.255 56.400 0.010 0.000 0.840 136 E CB -0.046 29.651 29.700 -0.005 0.000 0.772 136 E HN 0.352 nan 8.360 nan 0.000 0.491 137 S N -0.354 115.296 115.700 -0.083 0.000 2.387 137 S HA -0.111 4.358 4.470 -0.001 0.000 0.226 137 S C 1.858 176.400 174.600 -0.097 0.000 1.026 137 S CA 0.684 58.808 58.200 -0.126 0.000 0.972 137 S CB -0.181 62.883 63.200 -0.226 0.000 0.814 137 S HN 0.316 nan 8.310 nan 0.000 0.477 138 Y N 1.525 121.836 120.300 0.019 0.000 2.181 138 Y HA -0.136 4.413 4.550 -0.001 0.000 0.288 138 Y C 2.306 178.208 175.900 0.004 0.000 1.146 138 Y CA 1.330 59.438 58.100 0.012 0.000 1.164 138 Y CB -0.305 38.160 38.460 0.009 0.000 0.982 138 Y HN 0.311 nan 8.280 nan 0.000 0.515 139 D N -0.587 119.905 120.400 0.154 0.000 2.178 139 D HA -0.117 4.522 4.640 -0.001 0.000 0.202 139 D C 2.044 178.376 176.300 0.052 0.000 0.974 139 D CA 0.888 54.938 54.000 0.083 0.000 0.841 139 D CB -0.184 40.652 40.800 0.061 0.000 0.953 139 D HN 0.141 nan 8.370 nan 0.000 0.478 140 R N 0.185 120.710 120.500 0.042 0.000 2.092 140 R HA -0.049 4.290 4.340 -0.001 0.000 0.231 140 R C 1.634 177.954 176.300 0.033 0.000 1.119 140 R CA 0.728 56.845 56.100 0.028 0.000 0.970 140 R CB 0.060 30.370 30.300 0.017 0.000 0.864 140 R HN 0.106 nan 8.270 nan 0.000 0.440 141 I N 0.999 121.593 120.570 0.040 0.000 2.333 141 I HA -0.149 4.021 4.170 -0.001 0.000 0.246 141 I C 1.922 178.052 176.117 0.022 0.000 1.106 141 I CA 1.288 62.610 61.300 0.037 0.000 1.411 141 I CB -1.108 36.926 38.000 0.057 0.000 1.082 141 I HN 0.233 nan 8.210 nan 0.000 0.420 142 E N 0.297 120.517 120.200 0.034 0.000 2.118 142 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 142 E C 2.095 178.698 176.600 0.005 0.000 0.992 142 E CA 1.000 57.405 56.400 0.009 0.000 0.804 142 E CB 0.024 29.737 29.700 0.022 0.000 0.741 142 E HN 0.421 nan 8.360 nan 0.000 0.458 143 Q N -0.347 119.465 119.800 0.020 0.000 2.245 143 Q HA -0.052 4.287 4.340 -0.001 0.000 0.201 143 Q C 2.084 178.116 176.000 0.053 0.000 0.955 143 Q CA 1.092 56.911 55.803 0.026 0.000 0.870 143 Q CB 0.045 28.794 28.738 0.018 0.000 0.945 143 Q HN 0.288 nan 8.270 nan 0.000 0.461 144 T N 0.980 115.564 114.554 0.050 0.000 2.904 144 T HA -0.005 4.344 4.350 -0.001 0.000 0.267 144 T C 2.035 176.757 174.700 0.036 0.000 1.059 144 T CA 0.541 62.686 62.100 0.075 0.000 1.137 144 T CB -0.027 68.873 68.868 0.052 0.000 0.879 144 T HN 0.142 nan 8.240 nan 0.000 0.467 145 L N 0.355 121.567 121.223 -0.018 0.000 2.072 145 L HA 0.008 4.347 4.340 -0.001 0.000 0.205 145 L C 2.785 179.631 176.870 -0.039 0.000 1.079 145 L CA 0.978 55.771 54.840 -0.079 0.000 0.752 145 L CB -0.372 41.597 42.059 -0.150 0.000 0.906 145 L HN 0.016 nan 8.230 nan 0.000 0.436 146 K N -0.617 119.783 120.400 -0.000 0.000 2.097 146 K HA -0.235 4.084 4.320 -0.001 0.000 0.206 146 K C 2.120 178.766 176.600 0.077 0.000 1.049 146 K CA 1.291 57.592 56.287 0.022 0.000 0.933 146 K CB -0.409 32.105 32.500 0.023 0.000 0.717 146 K HN 0.303 nan 8.250 nan 0.000 0.442 147 H N 0.080 119.138 119.070 -0.021 0.000 2.457 147 H HA -0.031 4.524 4.556 -0.001 0.000 0.294 147 H C 1.690 177.010 175.328 -0.012 0.000 1.064 147 H CA 1.057 57.098 56.048 -0.011 0.000 1.330 147 H CB -0.207 29.552 29.762 -0.005 0.000 1.395 147 H HN 0.106 nan 8.280 nan 0.000 0.541 148 C N 0.032 119.280 119.300 -0.087 0.000 2.485 148 C HA 0.070 4.529 4.460 -0.001 0.000 0.277 148 C C 2.655 177.603 174.990 -0.069 0.000 1.376 148 C CA -0.030 58.905 59.018 -0.138 0.000 1.759 148 C CB -0.559 27.114 27.740 -0.112 0.000 1.970 148 C HN 0.530 nan 8.230 nan 0.000 0.509 149 I N 1.608 122.159 120.570 -0.032 0.000 2.353 149 I HA -0.108 4.061 4.170 -0.001 0.000 0.248 149 I C 2.326 178.443 176.117 -0.001 0.000 1.119 149 I CA 1.560 62.850 61.300 -0.016 0.000 1.417 149 I CB -1.512 36.481 38.000 -0.012 0.000 1.078 149 I HN 0.462 nan 8.210 nan 0.000 0.421 150 E N 1.188 121.402 120.200 0.023 0.000 2.150 150 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 150 E C 2.086 178.702 176.600 0.028 0.000 0.985 150 E CA 1.215 57.640 56.400 0.042 0.000 0.814 150 E CB -0.097 29.660 29.700 0.094 0.000 0.752 150 E HN 0.463 nan 8.360 nan 0.000 0.466 151 A N 0.722 123.540 122.820 -0.004 0.000 2.251 151 A HA 0.048 4.367 4.320 -0.001 0.000 0.209 151 A C 0.918 178.488 177.584 -0.023 0.000 1.187 151 A CA 0.288 52.311 52.037 -0.023 0.000 0.823 151 A CB -0.053 18.896 19.000 -0.086 0.000 0.846 151 A HN 0.116 nan 8.150 nan 0.000 0.486 152 K N -1.950 118.438 120.400 -0.019 0.000 3.071 152 K HA -0.189 4.131 4.320 -0.001 0.000 0.265 152 K C 0.509 177.097 176.600 -0.020 0.000 1.060 152 K CA 1.321 57.599 56.287 -0.014 0.000 0.767 152 K CB -2.216 30.281 32.500 -0.006 0.000 1.241 152 K HN 0.598 nan 8.250 nan 0.000 0.486 153 M N -0.614 118.966 119.600 -0.033 0.000 2.510 153 M HA 0.147 4.626 4.480 -0.001 0.000 0.256 153 M C 0.202 176.490 176.300 -0.019 0.000 1.132 153 M CA 0.509 55.789 55.300 -0.033 0.000 1.105 153 M CB 0.395 32.961 32.600 -0.057 0.000 1.375 153 M HN 0.105 nan 8.290 nan 0.000 0.477 154 L N -0.007 121.205 121.223 -0.018 0.000 2.381 154 L HA 0.508 4.847 4.340 -0.001 0.000 0.268 154 L C -2.393 174.476 176.870 -0.002 0.000 0.997 154 L CA -2.238 52.602 54.840 -0.000 0.000 0.818 154 L CB 1.691 43.745 42.059 -0.007 0.000 1.310 154 L HN -0.263 nan 8.230 nan 0.000 0.416 155 P HA -0.045 nan 4.420 nan 0.000 0.264 155 P C 0.144 177.443 177.300 -0.001 0.000 1.179 155 P CA 0.158 63.261 63.100 0.005 0.000 0.763 155 P CB 0.799 32.507 31.700 0.013 0.000 0.806 156 A N 3.424 126.243 122.820 -0.002 0.000 2.015 156 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 156 A C 1.321 178.902 177.584 -0.005 0.000 1.163 156 A CA 1.641 53.676 52.037 -0.004 0.000 0.646 156 A CB -0.852 18.146 19.000 -0.002 0.000 0.806 156 A HN 0.639 nan 8.150 nan 0.000 0.448 157 D N -0.648 119.751 120.400 -0.002 0.000 2.352 157 D HA 0.152 4.791 4.640 -0.001 0.000 0.236 157 D C 0.175 176.474 176.300 -0.002 0.000 1.148 157 D CA -0.366 53.633 54.000 -0.002 0.000 0.844 157 D CB -0.495 40.305 40.800 -0.000 0.000 0.933 157 D HN 0.272 nan 8.370 nan 0.000 0.507 158 L N 0.538 121.758 121.223 -0.005 0.000 2.331 158 L HA 0.285 4.624 4.340 -0.001 0.000 0.278 158 L C 0.012 176.868 176.870 -0.023 0.000 1.106 158 L CA -0.294 54.542 54.840 -0.006 0.000 0.824 158 L CB 0.979 43.030 42.059 -0.014 0.000 1.142 158 L HN -0.071 nan 8.230 nan 0.000 0.443 159 M N 4.800 124.390 119.600 -0.017 0.000 2.143 159 M HA 0.120 4.599 4.480 -0.001 0.000 0.348 159 M C 1.350 177.621 176.300 -0.049 0.000 1.375 159 M CA -0.018 55.266 55.300 -0.025 0.000 1.124 159 M CB 0.897 33.488 32.600 -0.015 0.000 1.669 159 M HN 0.857 nan 8.290 nan 0.000 0.469 160 T N -0.446 114.075 114.554 -0.056 0.000 2.857 160 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 160 T C 1.753 176.419 174.700 -0.056 0.000 1.048 160 T CA 0.834 62.889 62.100 -0.074 0.000 1.139 160 T CB -0.116 68.720 68.868 -0.054 0.000 0.874 160 T HN 0.580 nan 8.240 nan 0.000 0.455 161 R N 1.536 122.010 120.500 -0.044 0.000 2.075 161 R HA 0.109 4.448 4.340 -0.001 0.000 0.232 161 R C 2.618 178.881 176.300 -0.062 0.000 1.126 161 R CA 1.144 57.211 56.100 -0.055 0.000 0.963 161 R CB -0.489 29.774 30.300 -0.061 0.000 0.858 161 R HN 0.240 nan 8.270 nan 0.000 0.435 162 R N 0.069 120.545 120.500 -0.041 0.000 2.096 162 R HA -0.007 4.332 4.340 -0.001 0.000 0.235 162 R C 2.062 178.373 176.300 0.019 0.000 1.127 162 R CA 1.421 57.510 56.100 -0.018 0.000 0.968 162 R CB -0.635 29.663 30.300 -0.003 0.000 0.861 162 R HN 0.373 nan 8.270 nan 0.000 0.440 163 A N 0.821 123.641 122.820 0.001 0.000 2.014 163 A HA 0.046 4.365 4.320 -0.001 0.000 0.218 163 A C 2.296 179.904 177.584 0.039 0.000 1.163 163 A CA 1.357 53.399 52.037 0.008 0.000 0.652 163 A CB -0.269 18.547 19.000 -0.305 0.000 0.808 163 A HN 0.327 nan 8.150 nan 0.000 0.449 164 A N 0.051 122.892 122.820 0.035 0.000 1.929 164 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 164 A C 1.921 179.663 177.584 0.265 0.000 1.176 164 A CA 1.387 53.518 52.037 0.158 0.000 0.628 164 A CB -0.373 18.741 19.000 0.189 0.000 0.816 164 A HN 0.385 nan 8.150 nan 0.000 0.444 165 I N 0.288 120.908 120.570 0.083 0.000 2.315 165 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 165 I C 2.247 178.459 176.117 0.159 0.000 1.117 165 I CA 0.979 62.318 61.300 0.065 0.000 1.404 165 I CB -1.092 36.854 38.000 -0.089 0.000 1.071 165 I HN 0.200 nan 8.210 nan 0.000 0.419 166 I N 0.322 120.977 120.570 0.142 0.000 2.202 166 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 166 I C 2.638 178.880 176.117 0.208 0.000 1.091 166 I CA 1.338 62.731 61.300 0.155 0.000 1.368 166 I CB -0.963 37.120 38.000 0.138 0.000 1.058 166 I HN 0.236 nan 8.210 nan 0.000 0.410 167 M N 0.451 120.194 119.600 0.237 0.000 2.065 167 M HA -0.285 4.194 4.480 -0.001 0.000 0.259 167 M C 2.550 178.992 176.300 0.237 0.000 1.069 167 M CA 1.960 57.409 55.300 0.248 0.000 1.110 167 M CB -0.200 32.537 32.600 0.228 0.000 1.328 167 M HN 0.037 nan 8.290 nan 0.000 0.405 168 R N -0.441 120.193 120.500 0.223 0.000 2.092 168 R HA -0.085 4.254 4.340 -0.001 0.000 0.231 168 R C 2.104 178.511 176.300 0.179 0.000 1.119 168 R CA 1.642 57.850 56.100 0.180 0.000 0.970 168 R CB -0.619 29.768 30.300 0.144 0.000 0.864 168 R HN 0.578 nan 8.270 nan 0.000 0.440 169 G N -0.601 108.315 108.800 0.193 0.000 2.408 169 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.217 169 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.217 169 G C 1.223 176.196 174.900 0.120 0.000 1.150 169 G CA 0.601 45.787 45.100 0.142 0.000 0.776 169 G HN 0.456 nan 8.290 nan 0.000 0.542 170 Y N 0.811 121.130 120.300 0.032 0.000 2.220 170 Y HA 0.006 4.556 4.550 -0.001 0.000 0.291 170 Y C 2.487 178.376 175.900 -0.017 0.000 1.129 170 Y CA 0.930 59.023 58.100 -0.011 0.000 1.161 170 Y CB 0.099 38.555 38.460 -0.007 0.000 0.997 170 Y HN 0.066 nan 8.280 nan 0.000 0.522 171 I N -0.724 119.918 120.570 0.120 0.000 2.235 171 I HA -0.208 3.961 4.170 -0.001 0.000 0.241 171 I C 2.325 178.442 176.117 -0.001 0.000 1.085 171 I CA 1.399 62.730 61.300 0.051 0.000 1.378 171 I CB -1.522 36.569 38.000 0.151 0.000 1.076 171 I HN 0.131 nan 8.210 nan 0.000 0.415 172 S N 1.012 116.746 115.700 0.058 0.000 2.447 172 S HA -0.048 4.421 4.470 -0.001 0.000 0.233 172 S C 2.065 176.575 174.600 -0.150 0.000 1.006 172 S CA 1.014 59.255 58.200 0.068 0.000 0.957 172 S CB -0.514 62.829 63.200 0.237 0.000 0.773 172 S HN 0.616 nan 8.310 nan 0.000 0.507 173 G N 1.646 110.364 108.800 -0.137 0.000 2.402 173 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.216 173 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.216 173 G C 1.259 176.036 174.900 -0.205 0.000 1.162 173 G CA 0.346 45.329 45.100 -0.195 0.000 0.777 173 G HN 0.450 nan 8.290 nan 0.000 0.539 174 L N -0.241 120.841 121.223 -0.236 0.000 2.217 174 L HA 0.084 4.423 4.340 -0.001 0.000 0.211 174 L C 2.957 179.863 176.870 0.059 0.000 1.107 174 L CA 0.510 55.252 54.840 -0.164 0.000 0.783 174 L CB -0.211 41.614 42.059 -0.391 0.000 0.919 174 L HN 0.230 nan 8.230 nan 0.000 0.442 175 M N -0.325 119.264 119.600 -0.019 0.000 2.123 175 M HA -0.169 4.310 4.480 -0.001 0.000 0.263 175 M C 2.192 178.508 176.300 0.027 0.000 1.069 175 M CA 1.750 57.086 55.300 0.060 0.000 1.133 175 M CB -0.185 32.468 32.600 0.088 0.000 1.356 175 M HN 0.209 nan 8.290 nan 0.000 0.415 176 E N -0.022 119.968 120.200 -0.351 0.000 2.208 176 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 176 E C 1.339 177.960 176.600 0.033 0.000 0.988 176 E CA 1.205 57.322 56.400 -0.472 0.000 0.828 176 E CB -0.561 28.401 29.700 -1.231 0.000 0.763 176 E HN 0.476 nan 8.360 nan 0.000 0.478 177 N N -0.591 118.154 118.700 0.075 0.000 2.300 177 N HA -0.095 4.644 4.740 -0.001 0.000 0.179 177 N C 1.160 176.863 175.510 0.322 0.000 1.016 177 N CA 1.092 54.270 53.050 0.213 0.000 0.876 177 N CB -0.200 38.409 38.487 0.204 0.000 0.979 177 N HN 0.335 nan 8.380 nan 0.000 0.432 178 W N 1.945 123.311 121.300 0.110 0.000 2.476 178 W HA 0.113 4.772 4.660 -0.002 0.000 0.281 178 W C 1.734 178.222 176.519 -0.051 0.000 1.230 178 W CA 0.486 57.741 57.345 -0.152 0.000 1.287 178 W CB -0.164 29.152 29.460 -0.240 0.000 1.108 178 W HN -0.082 nan 8.180 nan 0.000 0.567 179 L N -0.535 120.844 121.223 0.258 0.000 2.217 179 L HA -0.114 4.225 4.340 -0.001 0.000 0.211 179 L C 2.236 179.055 176.870 -0.085 0.000 1.107 179 L CA 0.883 55.812 54.840 0.148 0.000 0.783 179 L CB -0.787 41.556 42.059 0.473 0.000 0.919 179 L HN -0.007 nan 8.230 nan 0.000 0.442 180 F N 0.532 120.404 119.950 -0.130 0.000 2.149 180 F HA 0.121 4.647 4.527 -0.001 0.000 0.294 180 F C 1.272 176.917 175.800 -0.258 0.000 1.095 180 F CA 0.571 58.404 58.000 -0.280 0.000 1.276 180 F CB 0.212 39.194 39.000 -0.029 0.000 1.023 180 F HN -0.084 nan 8.300 nan 0.000 0.480 181 A N 0.135 122.907 122.820 -0.081 0.000 2.545 181 A HA 0.462 4.781 4.320 -0.001 0.000 0.300 181 A C -2.219 175.062 177.584 -0.505 0.000 1.252 181 A CA -1.140 50.768 52.037 -0.214 0.000 0.753 181 A CB 0.216 19.227 19.000 0.019 0.000 1.144 181 A HN 0.095 nan 8.150 nan 0.000 0.457 182 P HA -0.042 nan 4.420 nan 0.000 0.224 182 P C 0.985 177.942 177.300 -0.572 0.000 1.157 182 P CA 1.013 63.460 63.100 -1.087 0.000 0.799 182 P CB 0.417 31.553 31.700 -0.940 0.000 0.809 183 Q N -0.596 119.006 119.800 -0.329 0.000 2.425 183 Q HA 0.008 4.347 4.340 -0.001 0.000 0.204 183 Q C 2.035 177.995 176.000 -0.066 0.000 0.933 183 Q CA 0.750 56.460 55.803 -0.155 0.000 0.939 183 Q CB -0.633 28.035 28.738 -0.116 0.000 1.044 183 Q HN 0.291 nan 8.270 nan 0.000 0.513 184 S N -0.247 115.410 115.700 -0.070 0.000 2.357 184 S HA 0.003 4.472 4.470 -0.001 0.000 0.221 184 S C 0.490 175.250 174.600 0.267 0.000 1.031 184 S CA 0.482 58.747 58.200 0.108 0.000 0.982 184 S CB -0.249 63.072 63.200 0.202 0.000 0.853 184 S HN 0.374 nan 8.310 nan 0.000 0.458 185 F N -0.834 119.203 119.950 0.146 0.000 2.645 185 F HA 0.673 5.200 4.527 -0.001 0.000 0.310 185 F C -1.420 174.587 175.800 0.344 0.000 1.102 185 F CA -1.411 56.718 58.000 0.215 0.000 0.952 185 F CB 0.927 40.062 39.000 0.225 0.000 1.326 185 F HN -0.154 nan 8.300 nan 0.000 0.456 186 D N 2.491 123.126 120.400 0.392 0.000 2.380 186 D HA 0.157 4.796 4.640 -0.001 0.000 0.230 186 D C 0.387 176.855 176.300 0.280 0.000 1.154 186 D CA -0.028 54.136 54.000 0.274 0.000 0.859 186 D CB 1.661 42.562 40.800 0.168 0.000 1.045 186 D HN 0.749 nan 8.370 nan 0.000 0.495 187 L N 5.338 126.576 121.223 0.025 0.000 2.179 187 L HA 0.025 4.364 4.340 -0.001 0.000 0.208 187 L C 2.162 178.965 176.870 -0.112 0.000 1.096 187 L CA 1.412 56.252 54.840 0.001 0.000 0.779 187 L CB -0.216 41.502 42.059 -0.568 0.000 0.922 187 L HN 0.310 nan 8.230 nan 0.000 0.443 188 K N -0.536 119.739 120.400 -0.209 0.000 2.062 188 K HA -0.153 4.166 4.320 -0.001 0.000 0.205 188 K C 2.033 178.578 176.600 -0.092 0.000 1.051 188 K CA 1.306 57.498 56.287 -0.159 0.000 0.941 188 K CB 0.051 32.461 32.500 -0.151 0.000 0.719 188 K HN 0.255 nan 8.250 nan 0.000 0.440 189 K N 0.074 120.438 120.400 -0.060 0.000 2.217 189 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 189 K C 1.148 177.679 176.600 -0.114 0.000 1.051 189 K CA 0.814 57.068 56.287 -0.056 0.000 0.952 189 K CB 0.275 32.765 32.500 -0.017 0.000 0.736 189 K HN 0.109 nan 8.250 nan 0.000 0.453 190 E N -0.059 120.029 120.200 -0.186 0.000 2.476 190 E HA 0.113 4.462 4.350 -0.001 0.000 0.196 190 E C 1.305 177.521 176.600 -0.640 0.000 1.029 190 E CA 0.009 56.132 56.400 -0.462 0.000 0.896 190 E CB 0.760 30.075 29.700 -0.641 0.000 1.012 190 E HN 0.215 nan 8.360 nan 0.000 0.475 191 A N 1.503 124.166 122.820 -0.262 0.000 1.877 191 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 191 A C 2.144 179.687 177.584 -0.068 0.000 1.186 191 A CA 1.143 53.127 52.037 -0.089 0.000 0.620 191 A CB -0.283 18.691 19.000 -0.043 0.000 0.822 191 A HN 0.106 nan 8.150 nan 0.000 0.443 192 R N -0.443 120.000 120.500 -0.094 0.000 2.148 192 R HA -0.079 4.260 4.340 -0.001 0.000 0.227 192 R C 1.208 177.467 176.300 -0.068 0.000 1.103 192 R CA 1.232 57.295 56.100 -0.061 0.000 0.983 192 R CB -0.260 30.008 30.300 -0.053 0.000 0.874 192 R HN 0.520 nan 8.270 nan 0.000 0.451 193 D N -0.292 120.019 120.400 -0.148 0.000 2.162 193 D HA -0.108 4.531 4.640 -0.001 0.000 0.203 193 D C 1.630 177.928 176.300 -0.004 0.000 0.967 193 D CA 1.146 55.068 54.000 -0.130 0.000 0.840 193 D CB -0.044 40.620 40.800 -0.228 0.000 0.972 193 D HN 0.185 nan 8.370 nan 0.000 0.482 194 Y N 1.071 121.403 120.300 0.052 0.000 2.242 194 Y HA -0.092 4.457 4.550 -0.002 0.000 0.291 194 Y C 2.564 178.574 175.900 0.182 0.000 1.137 194 Y CA 0.029 58.209 58.100 0.133 0.000 1.181 194 Y CB -0.961 37.551 38.460 0.088 0.000 0.989 194 Y HN -0.168 nan 8.280 nan 0.000 0.527 195 V N -0.300 119.760 119.914 0.244 0.000 2.667 195 V HA -0.219 3.900 4.120 -0.001 0.000 0.252 195 V C 2.487 178.598 176.094 0.029 0.000 1.065 195 V CA 1.302 63.681 62.300 0.132 0.000 1.083 195 V CB -1.345 30.522 31.823 0.074 0.000 0.692 195 V HN 0.397 nan 8.190 nan 0.000 0.468 196 A N 0.474 123.305 122.820 0.018 0.000 1.902 196 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 196 A C 2.144 179.694 177.584 -0.056 0.000 1.181 196 A CA 1.812 53.834 52.037 -0.025 0.000 0.623 196 A CB -0.482 18.505 19.000 -0.023 0.000 0.818 196 A HN 0.525 nan 8.150 nan 0.000 0.443 197 I N -0.285 120.266 120.570 -0.032 0.000 2.315 197 I HA -0.173 3.996 4.170 -0.001 0.000 0.248 197 I C 2.399 178.344 176.117 -0.287 0.000 1.117 197 I CA 0.567 61.807 61.300 -0.100 0.000 1.404 197 I CB -0.302 37.698 38.000 -0.001 0.000 1.071 197 I HN 0.312 nan 8.210 nan 0.000 0.419 198 L N 0.814 121.827 121.223 -0.349 0.000 2.012 198 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 198 L C 2.399 178.955 176.870 -0.524 0.000 1.073 198 L CA 2.224 56.730 54.840 -0.557 0.000 0.748 198 L CB -0.535 41.323 42.059 -0.335 0.000 0.891 198 L HN 0.218 nan 8.230 nan 0.000 0.431 199 L N 0.122 121.193 121.223 -0.253 0.000 2.109 199 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 199 L C 2.484 179.244 176.870 -0.183 0.000 1.086 199 L CA 1.355 56.111 54.840 -0.139 0.000 0.760 199 L CB -0.525 41.507 42.059 -0.045 0.000 0.910 199 L HN 0.265 nan 8.230 nan 0.000 0.437 200 E N -1.283 118.798 120.200 -0.198 0.000 2.418 200 E HA -0.134 4.215 4.350 -0.001 0.000 0.197 200 E C 2.175 178.654 176.600 -0.203 0.000 1.026 200 E CA 0.422 56.730 56.400 -0.153 0.000 0.862 200 E CB -0.030 29.603 29.700 -0.112 0.000 0.799 200 E HN 0.468 nan 8.360 nan 0.000 0.518 201 M N -0.590 118.785 119.600 -0.376 0.000 2.132 201 M HA -0.138 4.341 4.480 -0.001 0.000 0.263 201 M C 1.417 177.557 176.300 -0.266 0.000 1.065 201 M CA 1.560 56.620 55.300 -0.399 0.000 1.122 201 M CB -0.154 32.067 32.600 -0.633 0.000 1.365 201 M HN 0.252 nan 8.290 nan 0.000 0.411 202 Y N 0.120 120.379 120.300 -0.069 0.000 2.457 202 Y HA -0.107 4.441 4.550 -0.003 0.000 0.292 202 Y C 1.804 177.679 175.900 -0.043 0.000 1.125 202 Y CA 0.194 58.263 58.100 -0.052 0.000 1.254 202 Y CB -0.194 38.236 38.460 -0.051 0.000 1.012 202 Y HN 0.252 nan 8.280 nan 0.000 0.555 203 L N -3.782 117.479 121.223 0.063 0.000 2.693 203 L HA 0.324 4.663 4.340 -0.001 0.000 0.235 203 L C 0.745 177.615 176.870 0.000 0.000 1.127 203 L CA 0.586 55.445 54.840 0.031 0.000 0.914 203 L CB -0.102 41.969 42.059 0.021 0.000 1.193 203 L HN 0.020 nan 8.230 nan 0.000 0.502 204 L N -1.476 119.736 121.223 -0.018 0.000 2.678 204 L HA 0.361 4.700 4.340 -0.001 0.000 0.211 204 L C 0.642 177.497 176.870 -0.024 0.000 1.043 204 L CA 0.433 55.259 54.840 -0.025 0.000 0.881 204 L CB 0.339 42.375 42.059 -0.038 0.000 1.361 204 L HN 0.117 nan 8.230 nan 0.000 0.484 205 C N 2.393 121.671 119.300 -0.038 0.000 2.648 205 C HA 0.255 4.714 4.460 -0.001 0.000 0.415 205 C C -1.530 173.452 174.990 -0.013 0.000 1.366 205 C CA -0.991 58.006 59.018 -0.034 0.000 1.756 205 C CB -0.364 27.341 27.740 -0.058 0.000 2.549 205 C HN 0.199 nan 8.230 nan 0.000 0.597 206 P HA 0.218 nan 4.420 nan 0.000 0.296 206 P C 0.992 178.291 177.300 -0.001 0.000 1.295 206 P CA 1.319 64.417 63.100 -0.004 0.000 0.754 206 P CB 0.147 31.843 31.700 -0.007 0.000 1.311 207 T N -4.655 109.899 114.554 -0.000 0.000 11.028 207 T HA -0.313 4.036 4.350 -0.001 0.000 0.411 207 T C 1.243 175.948 174.700 0.008 0.000 1.501 207 T CA 1.781 63.882 62.100 0.001 0.000 2.469 207 T CB -2.380 66.487 68.868 -0.002 0.000 2.866 207 T HN 0.217 nan 8.240 nan 0.000 1.020 208 L N 0.700 121.933 121.223 0.017 0.000 2.217 208 L HA 0.151 4.490 4.340 -0.001 0.000 0.211 208 L C 1.851 178.735 176.870 0.023 0.000 1.107 208 L CA 0.578 55.438 54.840 0.033 0.000 0.783 208 L CB -0.212 41.889 42.059 0.070 0.000 0.919 208 L HN 0.306 nan 8.230 nan 0.000 0.442 209 R N 2.169 122.679 120.500 0.016 0.000 2.582 209 R HA 0.248 4.587 4.340 -0.001 0.000 0.271 209 R C -0.513 175.790 176.300 0.003 0.000 1.078 209 R CA -0.181 55.925 56.100 0.009 0.000 1.127 209 R CB 0.174 30.479 30.300 0.007 0.000 1.038 209 R HN 0.197 nan 8.270 nan 0.000 0.500 210 N N 0.693 119.393 118.700 0.001 0.000 2.396 210 N HA 0.398 5.137 4.740 -0.001 0.000 0.275 210 N C -2.856 172.652 175.510 -0.003 0.000 1.218 210 N CA -1.527 51.522 53.050 -0.002 0.000 0.812 210 N CB 0.872 39.357 38.487 -0.004 0.000 1.592 210 N HN 0.202 nan 8.380 nan 0.000 0.480 211 P HA 0.281 nan 4.420 nan 0.000 0.274 211 P C 0.067 177.364 177.300 -0.004 0.000 1.260 211 P CA -0.332 62.766 63.100 -0.003 0.000 0.793 211 P CB 0.131 31.829 31.700 -0.004 0.000 1.048 212 A N 0.000 122.818 122.820 -0.004 0.000 2.254 212 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 212 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 212 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486